Simulations Plus said this week that it has used its suite of computational tools to create 12 drug-like molecules that could treat the parasite that causes malaria.
The company is currently seeking partners who are willing to synthesize and test the molecules. It has issued requests for quotes from chemical synthesis companies and contract research organizations to make the compounds and perform several tests on them to confirm its predictions.
En route to picking the final 12, Simulations Plus analyzed the structures of drug molecules for the Plasmodium falciparum parasite, built predictive models based on the data, and generated several thousand candidate molecules before making its final selections.
The company began with data that had placed into the public domain by GlaxoSmithKline for a number of molecules that had already been synthesized and tested against the P. falciparum parasite.
It then used its MedChem Studio software to analyze the molecular structures of these compounds by clustering them into classes with similar scaffolds and then used the ADMET Modeler module within its ADMET Predictor software to build new predictive models for affinity against the parasite.
The company then used MedChem Studio and MedChem Designer to generate thousands of potential molecular structures, which it screened with ADMET Predictor to eliminate those with unacceptable absorption, distribution, metabolism, excretion, and toxicity profiles in order to come up with the final set of 12 compounds.
Finally, the company used its GastroPlus software to estimate the dosing regimen for each of the potential molecules.
The purpose of the project is "to demonstrate that with our suite of software and an initial dataset of molecules tested against a target, scientists can rapidly generate new molecular structures that are expected to not only hit the target, but also to have acceptable ADMET properties," Walt Woltosz, chairman and CEO of Simulations Plus, said in a statement. "If even one of our 12 molecules performs reasonably well, we will have achieved a major accomplishment in demonstrating in silico drug design using our tools."